3-nitrosopropyl prop-2-enoate

C6H9NO3 — CID 88958376

IUPAC3-nitrosopropyl prop-2-enoate
SMILESC=CC(=O)OCCCN=O
InChIInChI=1S/C6H9NO3/c1-2-6(8)10-5-3-4-7-9/h2H,1,3-5H2
InChIKeyXCIGCRRJFKGXOY-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.87
Rot. Bonds5

About 3-nitrosopropyl prop-2-enoate

3-nitrosopropyl prop-2-enoate (PubChem CID 88958376) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-nitrosopropyl prop-2-enoate.

Molecular Properties

Compound Name3-nitrosopropyl prop-2-enoate
PubChem CID88958376
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-nitrosopropyl prop-2-enoate
SMILESC=CC(=O)OCCCN=O
InChIInChI=1S/C6H9NO3/c1-2-6(8)10-5-3-4-7-9/h2H,1,3-5H2
InChIKeyXCIGCRRJFKGXOY-UHFFFAOYSA-N
XLogP0.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-phosphanylpropyl prop-2-enoate
CID 151934369
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
12-hydroxydodecyl prop-2-enoate
CID 19859974
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 134465338
10-hydroxydecyl prop-2-enoate
CID 14715958
3-[tris(3-prop-2-enoyloxypropyl)silyl]propyl prop-2-enoate
CID 140784915
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374

Frequently Asked Questions

What is the IUPAC name of 3-nitrosopropyl prop-2-enoate?
The IUPAC name of 3-nitrosopropyl prop-2-enoate (CID 88958376) is 3-nitrosopropyl prop-2-enoate.
What is the SMILES notation for 3-nitrosopropyl prop-2-enoate?
The canonical SMILES for 3-nitrosopropyl prop-2-enoate is C=CC(=O)OCCCN=O.
What is the InChIKey of 3-nitrosopropyl prop-2-enoate?
The InChIKey is XCIGCRRJFKGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-6(8)10-5-3-4-7-9/h2H,1,3-5H2.
What are the key properties of 3-nitrosopropyl prop-2-enoate?
3-nitrosopropyl prop-2-enoate has a molecular weight of 143.14 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosopropyl prop-2-enoate is sourced from PubChem (CID 88958376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).